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Y2Ta(H4Au)3

Alexandria ALEX

Alex-ID: agm006649727 · Space group: P1 (#1)

Basic Information

Formula
Y2Ta(H4Au)3
Alex-ID
agm006649727
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
185.23
ų
Cell a
5.5454
Å
Cell b
5.9982
Å
Cell c
6.3892
Å
α angle
85.68
°
β angle
103.66
°
γ angle
116.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ta(H4Au)3
Y
2.00 · 11.1%
Ta
1.00 · 5.6%
H
12.00 · 66.7%
Au
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
-0.2625
eV/atom
Corrected total energy
-78.2126
eV
Raw total energy
-78.2126
eV

Electronic Structure

Indirect band gap
0.9318
eV
Direct band gap
1.0265
eV
DOS at Fermi level
-0.0315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_573_spg1

Decomposition

TaH5 YH3 YAu4 H6Au

Computed at

2024-10-22 07:50:20.302924

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006649727).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006649727
data_agm006649727
_cell_length_a     5.54544
_cell_length_b     5.99823
_cell_length_c     6.38921
_cell_angle_alpha  85.68291
_cell_angle_beta   103.66164
_cell_angle_gamma  116.17473
_cell_volume       185.23150
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.13027 0.13551 0.62041 1.00000
  Y2 Y 0.69835 0.44452 0.33857 1.00000
  Ta1 Ta 0.40785 0.80733 0.45004 1.00000
  H1 H 0.39826 0.48881 0.49749 1.00000
  H2 H 0.09378 0.77743 0.52604 1.00000
  H3 H 0.69663 0.07062 0.36143 1.00000
  H4 H 0.55474 0.40057 0.92367 1.00000
  H5 H 0.50896 0.71565 0.20824 1.00000
  H6 H 0.49115 0.12087 0.56378 1.00000
  H7 H 0.52555 0.74263 0.75083 1.00000
  H8 H 0.74439 0.79150 0.54917 1.00000
  H9 H 0.07490 0.86284 0.88145 1.00000
  H10 H 0.09651 0.26856 0.96045 1.00000
  H11 H 0.94773 0.39113 0.62380 1.00000
  H12 H 0.10692 0.57132 0.28018 1.00000
  Au1 Au 0.37419 0.79888 0.93699 1.00000
  Au2 Au 0.80581 0.32587 0.90950 1.00000
  Au3 Au 0.12931 0.03626 0.14868 1.00000
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